Generalized simulated annealing algorithms using Tsallis statistics: Application to conformational optimization of a tetrapeptide

Application to the conformational optimization of a tetrapeptide demonstrates that the algorithm is more effective in locating low energy minima than standard simulated annealing based on molecular dynamics or Monte Carlo methods.

Abstract

A Monte Carlo simulated annealing algorithm based on the generalized entropy of Tsallis is presented. The algorithm obeys detailed balance and reduces to a steepest descent algorithm at low temperatures. Application to the conformational optimization of a tetrapeptide demonstrates that the algorithm is more effective in locating low energy minima than standard simulated annealing based on molecular dynamics or Monte Carlo methods.